J109-0815 Screening compound: N-{3-[2-(methylsulfanyl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

Chemical Structure Depiction of ChemDiv screening compound J109-0815
N-{3-[2-(methylsulfanyl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

Available from 1 mg

Formats:

Glass Vials (4ml Glass Vials VWR #97047-678)
96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

J109-0815

Molecular Formula

C₂₁H₂₀N₆O₃S (C21 H20 N6 O3 S)

Compound Name

N-{3-[2-(methylsulfanyl)ethyl]-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

IUPAC name

N-[(3S)-3-[2-(methylsulfanyl)ethyl]-25-dioxo-2345-tetrahydro-1H-14-benzodiazepin-7-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

SMILES

CSCC[C@@H](C(Nc(cc1)c2cc1NC(c1cc(-c3ncccc3)n[nH]1)=O)=O)NC2=O

InChI

InChI=1S/C21H20N6O3S/c1-31-9-7-16-20(29)24-14-6-5-12(10-13(14)19(28)25-16)23-21(30)18-11-17(26-27-18)15-4-2-3-8-22-15/h2-6,8,10-11,16H,7,9H2,1H3,(H,23,30)(H,24,29)(H,25,28)(H,26,27)/t16-/m0/s1

InChI Key

TUWSXMDFKSIGSX-INIZCTEOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.579

Distribution Coefficient, logD

2.565

Water Solubility, LogSw

-3.26

Polar Surface Area

105.851

Acid Dissociation Constant (pK_a)

8.90

Base Dissociation Constant (pK_b)

0.92

Number of Chiral Centers

1.00

Percent sp³ carbon bonding

19.00

J109-0815 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Immunological Library (6760 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

PD-1/L1 Library (498 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Antiviral
Infections
Immune system
Immune system
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Hemic and lymphatic
Metabolic
Cancer
Respiratory tract
Male
Female
Hemic and lymphatic
Immune system

Mechanism of action:

PPI modulators
Epigenetic
PPI modulators
PPI modulators

Structure:

Mimetics
Cyclic compounds
Mimetics

Targets:

Others
Others

References: we are preparing a list of scientific research reports with J109-0815 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J109-0815?
Check Price and Availability of J109-0815, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.

What is the minimum amount of J109-0815 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for J109-0815
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for J109-0815

0.5–50 mg of dry powder sample in single glass vials, custom vials
DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of J109-0815 available by request